(3-methanoyl-5-nitro-2-oxidanyl-phenyl)methyl docosanoate

Systemtic Name: (3-methanoyl-5-nitro-2-oxidanyl-phenyl)methyl docosanoate Openeye Name: (3-formyl-2-hydroxy-5-nitro-phenyl)methyl docosanoate CAS Name: docosanoic acid (3-formyl-2-hydroxy-5-nitrophenyl)methyl ester IUPAC Name: (3-formyl-2-hydroxy-5-nitrophenyl)methyl docosanoate Traditional Name: behenic acid (3-formyl-2-hydroxy-5-nitro-benzyl) ester Formula: C30H49NO6 MolecularWeight: 519.71316

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=C(C(=CC(=C1)[N+](=O)[O-])C=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=C(C(=CC(=C1)[N+](=O)[O-])C=O)O

InChI

InChI=1S/C30H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(33)37-25-27-23-28(31(35)36)22-26(24-32)30(27)34/h22-24,34H,2-21,25H2,1H3